potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione

C19H18KNO5S — CID 53353442

IUPACpotassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
SMILESCOc1cccc([C@@H](O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1.[K+]
InChIInChI=1S/C19H19NO5S.K/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17;/h2-8,10,16-17,21H,9,11H2,1H3,(H,20,22,23);/q;+1/p-1/t16-,17?;/m0./s1
InChIKeyZCFGGHHSBOBCGQ-KHTASDDNSA-M
MW411.52 g/mol
LogP0.49
Rot. Bonds7

About potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione

potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione (PubChem CID 53353442) has the molecular formula C19H18KNO5S and a molecular weight of 411.52 g/mol. Its IUPAC name is potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione.

Molecular Properties

Compound Namepotassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
PubChem CID53353442
Molecular FormulaC19H18KNO5S
Molecular Weight411.52 g/mol
Exact Mass411.05
IUPAC Namepotassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
SMILESCOc1cccc([C@@H](O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1.[K+]
InChIInChI=1S/C19H19NO5S.K/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17;/h2-8,10,16-17,21H,9,11H2,1H3,(H,20,22,23);/q;+1/p-1/t16-,17?;/m0./s1
InChIKeyZCFGGHHSBOBCGQ-KHTASDDNSA-M
XLogP0.49
TPSA86.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione with MolForge

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Related Compounds

1-[4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]ethanone
CID 81133388
5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46911037
5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100598
[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate
CID 88929157
5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid
CID 53354542
2-(3,5-difluorophenoxy)-1-(3-methoxyphenyl)ethanol
CID 62783956
2-[3-(1-aminoethyl)phenoxy]-1-(3-methoxyphenyl)ethanol
CID 81134404
(2R)-2-ethoxy-N-hydroxy-3-[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]propanamide
CID 90468822
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate
CID 88929414
2-(4-bromo-3,5-dimethylphenoxy)-1-(3-methoxyphenyl)ethanol
CID 107725514
2-[[6-(aminomethyl)-3-pyridinyl]oxy]-1-(3-methoxyphenyl)ethanol
CID 81134459
(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]-N-methoxy-N-methylpropanamide
CID 90468978

Frequently Asked Questions

What is the IUPAC name of potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The IUPAC name of potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione (CID 53353442) is potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione.
What is the SMILES notation for potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The canonical SMILES for potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione is COc1cccc([C@@H](O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1.[K+].
What is the InChIKey of potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The InChIKey is ZCFGGHHSBOBCGQ-KHTASDDNSA-M. The full InChI is InChI=1S/C19H19NO5S.K/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17;/h2-8,10,16-17,21H,9,11H2,1H3,(H,20,22,23);/q;+1/p-1/t16-,17?;/m0./s1.
What are the key properties of potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione has a molecular weight of 411.52 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione is sourced from PubChem (CID 53353442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).